(2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

C21H25ClO8S — CID 122669032

IUPAC(2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESO=C(O)C1=CC2(CC[C@H]1S(=O)(=O)C1CCCc3cccc(Cl)c31)O[C@H](CO)[C@@H](CO)O2
InChIInChI=1S/C21H25ClO8S/c22-14-5-1-3-12-4-2-6-18(19(12)14)31(27,28)17-7-8-21(9-13(17)20(25)26)29-15(10-23)16(11-24)30-21/h1,3,5,9,15-18,23-24H,2,4,6-8,10-11H2,(H,25,26)/t15-,16-,17-,18?/m1/s1
InChIKeyFEQIGHXXZNQVCF-NGHJQRJNSA-N
MW472.94 g/mol
LogP1.77
Rot. Bonds5

About (2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

(2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (PubChem CID 122669032) has the molecular formula C21H25ClO8S and a molecular weight of 472.94 g/mol. Its IUPAC name is (2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
PubChem CID122669032
Molecular FormulaC21H25ClO8S
Molecular Weight472.94 g/mol
Exact Mass472.10
IUPAC Name(2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESO=C(O)C1=CC2(CC[C@H]1S(=O)(=O)C1CCCc3cccc(Cl)c31)O[C@H](CO)[C@@H](CO)O2
InChIInChI=1S/C21H25ClO8S/c22-14-5-1-3-12-4-2-6-18(19(12)14)31(27,28)17-7-8-21(9-13(17)20(25)26)29-15(10-23)16(11-24)30-21/h1,3,5,9,15-18,23-24H,2,4,6-8,10-11H2,(H,25,26)/t15-,16-,17-,18?/m1/s1
InChIKeyFEQIGHXXZNQVCF-NGHJQRJNSA-N
XLogP1.77
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The IUPAC name of (2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (CID 122669032) is (2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.
What is the SMILES notation for (2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The canonical SMILES for (2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is O=C(O)C1=CC2(CC[C@H]1S(=O)(=O)C1CCCc3cccc(Cl)c31)O[C@H](CO)[C@@H](CO)O2.
What is the InChIKey of (2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The InChIKey is FEQIGHXXZNQVCF-NGHJQRJNSA-N. The full InChI is InChI=1S/C21H25ClO8S/c22-14-5-1-3-12-4-2-6-18(19(12)14)31(27,28)17-7-8-21(9-13(17)20(25)26)29-15(10-23)16(11-24)30-21/h1,3,5,9,15-18,23-24H,2,4,6-8,10-11H2,(H,25,26)/t15-,16-,17-,18?/m1/s1.
What are the key properties of (2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
(2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid has a molecular weight of 472.94 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is sourced from PubChem (CID 122669032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).